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[ CAS No. 1187984-18-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1187984-18-4
Chemical Structure| 1187984-18-4
Chemical Structure| 1187984-18-4
Structure of 1187984-18-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1187984-18-4 ]

CAS No. :1187984-18-4 MDL No. :MFCD12761590
Formula : C7H3BrF3IO Boiling Point : -
Linear Structure Formula :- InChI Key :RZYCOYDGYHAOSE-UHFFFAOYSA-N
M.W : 366.90 Pubchem ID :71651536
Synonyms :

Calculated chemistry of [ 1187984-18-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.54
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 4.44
Log Po/w (WLOGP) : 5.21
Log Po/w (MLOGP) : 3.87
Log Po/w (SILICOS-IT) : 4.06
Consensus Log Po/w : 4.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.12
Solubility : 0.00277 mg/ml ; 0.00000756 mol/l
Class : Moderately soluble
Log S (Ali) : -4.35
Solubility : 0.0163 mg/ml ; 0.0000444 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.78
Solubility : 0.00616 mg/ml ; 0.0000168 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.25

Safety of [ 1187984-18-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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